Materials Data on KHgBr3O by Materials Project

Abstract

KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a 3-coordinate geometry to three equivalent O and five Br atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.48–3.53 Å. Hg is bonded to four Br atoms to form corner-sharing HgBr4 tetrahedra. There are a spread of Hg–Br bond distances ranging from 2.59–2.82 Å. O is bonded in a rectangular see-saw-like geometry to three equivalent K and one Br atom. The O–Br bond length is 1.80 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Hg, and one O atom. In the second Br site, Br is bonded in a 4-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a water-like geometry to two equivalent Hg atoms.